Reviews in Computational Chemistry, Volume 13

ISBN-13: 9780471331353 / Angielski / Twarda / 1999 / 464 str.

Lipkowitz; Donald B. Boyd; Kenny B. Lipkowitz

Opis

Computational chemistry is the use of computer programs to solve either quantum or physical chemistry related problems. It is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry. The Reviews in Computational Chemistry series brings together authorities in the field of computer-aided molecular research to cover topics which will prove of interest to both practitioners and students. The chapters can be used for tutorials to introduce the many facets of computational chemistry. The authors have also provided the necessary background, theory, and strategies for implementing the methods outlined, as well as the pitfalls to avoid.

Spis treści

Calculations on Open–Shell Molecules: A Beginner′s Guide (T. Bally & W. Borden).

Basis Set Superposition Errors: Theory and Practice (N. Kestner & J. Combariza).

Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids (J. Anderson).

Molecular Models of Water: Derivation and Description (A. Wallqvist & R. Mountain).

Simulation of pH–Dependent Properties of Proteins Using Mesoscopic Models (J. Briggs & J. Antosiewicz).

Structure Diagram Generation (H. Helson).

Indexes.

Blurb

THIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL–KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY.

FROM REVIEWS OF THE SERIES "Anyone who is doing or intends to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library."–JOURNAL OF COMPUTATIONAL CHEMISTRY.

"These reviews are becoming regarded as the standard reference among both specialists and novices in the expanding field of computational chemistry." –JOURNAL OF MOLECULAR GRAPHICS AND MODELLING.

"[This book is] written for newcomers learning about molecular modeling techniques as well as for seasoned professionals who need to acquire expertise in areas outside their own."–JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCE.